cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile

C12H13NO3S — CID 99998980

IUPACcis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
SMILESCOC[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13NO3S/c1-16-9-12(8-13)7-11(12)17(14,15)10-5-3-2-4-6-10/h2-6,11H,7,9H2,1H3/t11-,12+/m0/s1
InChIKeyJPWLXALDABDKRK-NWDGAFQWSA-N
MW251.31 g/mol
LogP1.39
Rot. Bonds4

About cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile

cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile (PubChem CID 99998980) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
PubChem CID99998980
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Namecis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
SMILESCOC[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13NO3S/c1-16-9-12(8-13)7-11(12)17(14,15)10-5-3-2-4-6-10/h2-6,11H,7,9H2,1H3/t11-,12+/m0/s1
InChIKeyJPWLXALDABDKRK-NWDGAFQWSA-N
XLogP1.39
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-2-(benzenesulfonyl)-1-(ethoxymethyl)cyclopropane-1-carbonitrile
CID 99999000
trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 99999413
trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile
CID 11460276
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
(1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 124746400
[(2S)-2-(benzenesulfonyl)-1-(hydroxymethyl)cyclopropyl]methanol
CID 99999155
cis-(1S,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 99999781
2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropan-1-amine
CID 102569049
(1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 124857450
1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbonitrile
CID 102568936
cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 99999029
(1R,2S,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbonitrile
CID 129412859

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile?
The IUPAC name of cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile (CID 99998980) is cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile is COC[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile?
The InChIKey is JPWLXALDABDKRK-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-16-9-12(8-13)7-11(12)17(14,15)10-5-3-2-4-6-10/h2-6,11H,7,9H2,1H3/t11-,12+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile?
cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile has a molecular weight of 251.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(benzenesulfonyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 99998980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).